Mrv0541 02241209162D          

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M  END
> <DATABASE_ID>
CHEM028922

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCC(=O)CCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3

> <INCHI_KEY>
NZGIKHMTWDNXAF-UHFFFAOYSA-N

> <FORMULA>
C37H66O6

> <MOLECULAR_WEIGHT>
606.9163

> <EXACT_MASS>
606.485939844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
77.57940403124367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
10.189611296666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.43247480856176

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469725379582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148664983209411

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
175.84760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-Reticulatacin-10-one

> <CAS>
205439-33-4

$$$$